Gaussian 09 GINC-KIMIK2065 CBGUSER 000269587 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 191.55079999999992 0 1 AuxInfo=1/0/N:13,10,8,7,6,12,11,9,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.1/rA:22ClOO1N2NC3C3C3C3CC3C3CHHHHHHHHH/rB:;;;;;s6;s6;s2s3s6;s2;s4s5s7;s1s4s8;s10;s7;s8;s10;s10;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24231.inp" -scrdir="/scratch/" chk=000269587.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 13 13 13 12 9 10 9 11 12 11 21 22 7 8 9 11 14 12 15 13 16 17 18 19 20 1.7241 1.3684 1.4749 1.2104 1.381 1.3516 1.3933 1.013 1.0071 1.3925 1.4003 1.4986 1.4215 1.0901 1.4029 1.0906 1.512 1.1036 1.1037 1.097 1.0994 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 9 11 11 11 21 7 7 8 6 6 11 6 6 12 2 2 3 2 2 2 13 13 16 4 4 5 1 1 4 10 10 10 18 18 19 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 10 12 21 22 22 8 9 9 11 14 14 12 15 15 3 6 6 13 16 17 16 17 17 5 7 7 4 8 8 18 19 20 19 20 20 116.6444 117.1681 117.8702 118.6704 115.3867 121.002 117.8684 121.1288 118.0707 120.6374 121.2888 116.9127 121.2258 121.8613 121.9883 110.478 127.5336 103.5472 107.5295 107.5483 113.8284 113.7955 110.0157 116.1456 122.0643 121.7061 116.4299 118.8061 124.7614 111.1922 111.4808 111.5525 107.8877 107.9048 106.6061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 10 10 9 9 9 12 12 11 11 21 21 22 22 8 8 9 9 7 7 9 9 7 7 8 8 6 6 14 14 6 6 15 15 2 2 2 16 16 16 17 17 17 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 10 10 10 11 11 12 12 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 3 6 13 16 17 5 7 1 8 4 7 4 7 11 14 11 14 12 15 12 15 2 3 2 3 4 5 4 5 1 4 1 4 18 19 20 18 19 20 18 19 20 0.004 -179.9006 179.6062 -59.603 58.8443 -174.9363 1.782 179.4285 -1.1737 -11.4895 171.7794 -158.8316 24.4373 0.2934 179.6594 179.9695 -0.6644 0.2954 -179.5371 -179.3701 0.7974 170.5882 -9.3097 -9.7361 170.366 -1.3779 175.1592 179.2604 -4.2025 179.5397 0.1551 -0.629 179.9865 -179.4789 -59.0414 60.013 64.0913 -175.4712 -56.4168 -63.0428 57.3947 176.4492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 109 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25499 LenC2= 4535 LenP2D= 15252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.40D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00606 0.00676 0.00705 0.00841 0.01700 0.01777 0.01883 0.01991 0.02068 0.02072 0.02118 0.02121 0.02129 0.02191 0.05427 0.05648 0.05708 0.05839 0.05983 0.11172 0.13493 0.15237 0.15995 0.16000 0.16005 0.16024 0.16104 0.16182 0.19159 0.22488 0.23521 0.24214 0.24958 0.25000 0.25072 0.25332 0.25572 0.26464 0.27504 0.31414 0.33033 0.33284 0.33310 0.33765 0.33904 0.34065 0.34773 0.34816 0.36141 0.40342 0.43615 0.44476 0.45632 0.46196 0.46922 0.47969 0.49209 0.52207 0.54828 0.97135 RFO step: Lambda=-7.96099049D-07. 1 2 3 0.00117634 0.00000470 0.00000000 0.00000418 0.00000258 0.00000258 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3.46385 2.62808 2.82891 2.37327 2.59666 2.52664 2.60832 1.92294 1.91916 2.66321 2.68588 2.83228 2.69474 2.06681 2.65908 2.05816 2.88036 2.08795 2.08809 2.08848 2.08488 2.08488 2.02465 2.05857 2.06558 2.12161 2.09595 2.10060 2.05583 2.12676 2.06730 2.08660 2.12928 2.02139 2.12197 2.13982 2.15260 1.95423 2.17636 1.86298 1.88674 1.88639 1.96816 1.96785 1.88847 2.02510 2.12123 2.13685 2.02981 2.05609 2.19729 1.91433 1.93733 1.93731 1.89020 1.89027 1.89312 0.00200 3.14105 -3.13569 -1.01396 1.02632 -3.13909 -0.00086 3.14072 -0.00077 -0.00196 -3.14016 -3.13347 0.01151 -0.00121 3.13982 3.14132 -0.00084 -0.00025 3.14144 3.14037 -0.00112 -3.13939 -0.00039 0.00315 -3.14103 0.00182 3.13983 -3.13919 -0.00118 -3.14018 0.00132 0.00132 -3.14037 -3.14133 -1.05324 1.05368 1.07254 -3.12255 -1.01563 -1.07263 1.01547 3.12239 -0.00031 0.00013 0.00004 0.00015 0.00001 0.00011 0.00002 -0.00003 -0.00004 0.00009 -0.00006 -0.00003 0.00002 -0.00001 -0.00005 0.00003 0.00008 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00013 0.00002 -0.00008 0.00004 0.00004 0.00002 -0.00005 0.00003 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00004 0.00004 0.00000 -0.00005 0.00006 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00003 -0.00002 0.00004 -0.00003 -0.00005 0.00002 -0.00002 0.00002 0.00003 0.00001 -0.00008 0.00005 0.00001 0.00002 -0.00001 -0.00007 0.00002 0.00000 0.00001 0.00003 -0.00006 -0.00002 -0.00011 0.00002 0.00003 0.00000 0.00002 0.00001 0.00000 0.00003 0.00002 -0.00006 0.00008 -0.00007 0.00007 -0.00003 0.00006 -0.00005 0.00004 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00048 -0.00007 -0.00004 -0.00023 0.00007 0.00010 -0.00002 -0.00001 0.00002 -0.00004 -0.00007 0.00017 -0.00003 0.00001 0.00010 0.00000 -0.00005 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00017 -0.00002 0.00017 -0.00006 -0.00009 0.00000 -0.00005 0.00005 0.00000 0.00007 -0.00007 0.00008 -0.00002 -0.00006 0.00009 -0.00012 0.00003 -0.00009 0.00000 -0.00001 0.00001 -0.00001 0.00010 -0.00005 0.00004 0.00001 0.00003 0.00007 -0.00010 0.00022 -0.00004 -0.00002 -0.00002 -0.00003 -0.00012 0.00019 -0.00007 -0.00015 -0.00020 -0.00008 0.00000 -0.00003 0.00007 0.00009 0.00010 0.00014 -0.00113 -0.00109 0.00008 0.00014 0.00003 0.00009 -0.00003 -0.00007 0.00002 -0.00002 -0.00044 -0.00071 -0.00049 -0.00076 -0.00005 -0.00009 -0.00011 -0.00015 -0.00003 -0.00006 0.00001 -0.00002 0.00001 0.00010 -0.00009 0.00006 0.00016 -0.00003 -0.00007 0.00002 -0.00017 -0.00100 0.00012 0.00006 -0.00004 0.00015 0.00009 -0.00014 -0.00015 -0.00019 0.00014 -0.00019 -0.00006 0.00003 -0.00003 -0.00010 0.00007 0.00021 0.00006 -0.00004 -0.00001 0.00002 -0.00003 -0.00039 0.00007 -0.00035 0.00011 0.00029 0.00011 -0.00021 0.00010 -0.00006 0.00000 0.00006 0.00002 0.00017 -0.00019 0.00013 -0.00001 -0.00011 0.00025 -0.00007 0.00013 -0.00011 0.00007 -0.00026 0.00016 -0.00010 -0.00004 -0.00003 0.00007 -0.00004 -0.00026 0.00016 -0.00009 0.00004 0.00005 0.00010 -0.00175 0.00055 0.00139 0.00136 0.00109 -0.00401 0.00124 -0.00021 0.00048 0.00278 -0.00251 -0.00420 -0.00950 0.00115 0.00182 0.00046 0.00114 0.00040 0.00000 0.00111 0.00072 0.00011 0.00245 -0.00058 0.00176 -0.00203 0.00355 -0.00273 0.00286 -0.00059 -0.00129 -0.00019 -0.00089 -0.00038 -0.00040 -0.00023 -0.00040 -0.00041 -0.00024 -0.00002 -0.00003 0.00014 -0.00149 0.00005 0.00002 -0.00027 0.00021 0.00019 -0.00017 -0.00016 -0.00017 0.00011 -0.00026 0.00011 -0.00001 -0.00002 -0.00001 0.00007 0.00016 0.00004 -0.00004 -0.00003 0.00004 -0.00001 -0.00022 0.00006 -0.00019 0.00004 0.00019 0.00011 -0.00026 0.00015 -0.00006 0.00007 -0.00001 0.00010 0.00015 -0.00024 0.00021 -0.00013 -0.00008 0.00016 -0.00007 0.00012 -0.00011 0.00006 -0.00015 0.00010 -0.00006 -0.00004 0.00000 0.00014 -0.00015 -0.00003 0.00012 -0.00011 0.00002 0.00002 -0.00002 -0.00156 0.00047 0.00123 0.00116 0.00101 -0.00400 0.00121 -0.00015 0.00057 0.00288 -0.00238 -0.00533 -0.01059 0.00123 0.00197 0.00050 0.00123 0.00037 -0.00007 0.00113 0.00069 -0.00032 0.00174 -0.00107 0.00100 -0.00208 0.00347 -0.00284 0.00271 -0.00062 -0.00135 -0.00018 -0.00091 -0.00037 -0.00030 -0.00031 -0.00033 -0.00025 -0.00027 -0.00009 -0.00001 -0.00003 3.46236 2.62813 2.82894 2.37300 2.59687 2.52683 2.60816 1.92277 1.91899 2.66332 2.68562 2.83239 2.69473 2.06679 2.65907 2.05823 2.88053 2.08799 2.08804 2.08845 2.08492 2.08487 2.02443 2.05862 2.06539 2.12166 2.09614 2.10071 2.05557 2.12691 2.06724 2.08667 2.12927 2.02149 2.12211 2.13958 2.15281 1.95410 2.17627 1.86314 1.88667 1.88651 1.96805 1.96791 1.88831 2.02520 2.12117 2.13681 2.02981 2.05623 2.19714 1.91429 1.93745 1.93720 1.89022 1.89030 1.89310 0.00044 3.14152 -3.13446 -1.01280 1.02733 3.14009 0.00035 3.14058 -0.00020 0.00093 3.14065 -3.13880 0.00093 0.00002 -3.14140 -3.14137 0.00039 0.00012 3.14138 3.14150 -0.00043 -3.13972 0.00135 0.00208 -3.14003 -0.00026 -3.13989 3.14116 0.00153 -3.14080 -0.00003 0.00113 -3.14128 3.14148 -1.05353 1.05337 1.07221 -3.12280 -1.01590 -1.07272 1.01546 3.12236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000305 0.000054 0.005932 0.001176 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.838270e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 13 13 13 12 9 10 9 11 12 11 21 22 7 8 9 11 14 12 15 13 16 17 18 19 20 1.833 1.3907 1.497 1.2559 1.3741 1.337 1.3803 1.0176 1.0156 1.4093 1.4213 1.4988 1.426 1.0937 1.4071 1.0891 1.5242 1.1049 1.105 1.1052 1.1033 1.1033 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 9 11 11 11 21 7 7 8 6 6 11 6 6 12 2 2 3 2 2 2 13 13 16 4 4 5 1 1 4 10 10 10 18 18 19 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 10 12 21 22 22 8 9 9 11 14 14 12 15 15 3 6 6 13 16 17 16 17 17 5 7 7 4 8 8 18 19 20 19 20 20 116.0042 117.9473 118.349 121.5595 120.089 120.3553 117.7902 121.8545 118.4475 119.5536 121.9988 115.8174 121.5799 122.6027 123.3348 111.9691 124.696 106.741 108.1023 108.0822 112.767 112.7494 108.2013 116.0299 121.5373 122.4325 116.2996 117.8053 125.8952 109.6829 111.0008 110.9994 108.3006 108.3047 108.468 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 10 10 9 9 9 12 12 11 11 21 21 22 22 8 8 9 9 7 7 9 9 7 7 8 8 6 6 14 14 6 6 15 15 2 2 2 16 16 16 17 17 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 9 9 10 10 10 11 11 12 12 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 6 13 16 17 5 7 1 8 4 7 4 7 11 14 11 14 12 15 12 15 2 3 2 3 4 5 4 5 1 4 1 4 18 19 20 18 19 20 18 19 0.1147 179.9687 -179.6619 -58.0956 58.8039 180.1433 -0.0493 179.9502 -0.0443 -0.1121 180.0824 -179.5349 0.6596 -0.0693 -180.1017 -180.0157 -0.0481 -0.0142 179.9915 179.9299 -0.0644 -179.8739 -0.0223 0.1806 -179.9678 0.1043 -180.1008 180.1375 -0.0676 -179.9188 0.0757 0.0754 -179.9301 180.0148 -60.3461 60.3715 61.452 -178.9088 -58.1913 -61.4571 58.1821 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.55079999999992 AuxInfo=1/0/N:13,10,8,7,6,12,11,9,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.1/rA:22ClOO1N2NC3C3C3C3CC3C3CHHHHHHHHH/rB:;;;;;s6;s6;s2s3s6;s2;s4s5s7;s1s4s8;s10;s7;s8;s10;s10;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.204744 0.000000 6.344459 2.256663 0.000000 2.621759 4.974978 5.123170 0.000000 4.969491 6.034461 5.253549 2.354616 0.000000 3.979418 2.356503 2.433299 2.810708 3.702412 0.000000 4.477063 3.630436 2.904977 2.452033 2.458398 1.392520 0.000000 2.696507 2.710660 3.658899 2.440709 4.173246 1.400279 2.430755 0.000000 5.221080 1.368413 1.210410 4.308934 4.934293 1.498571 2.477041 2.525095 0.000000 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22403 0.97456 1.00958 1.09257 0.91038 1.80277 1.78423 1.80177 0.22680 0.22814 0.22757 0.92976 0.69483 0.90905 0.92378 0.54086 0.95355 1.13235 0.85930 0.94848 0.88948 1.00064 1.18802 1.25175 0.17382 0.36031 0.46493 1.13244 0.85922 0.97247 0.84036 1.28965 1.10219 1.01996 0.40688 0.23048 0.36731 1.15969 0.83041 0.88118 0.73057 1.13176 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-5.2398 -5.7228 16.9727 -2.5696 -0.4684 44.2782 -73.9082 -12.5108 -17.9127 -56.2648 1.6772 15.7940 -18.9598 -3.8468 7.8196 -2692.9022 -1315.9181 -106.1290 276.1470 -20.7453 196.6798 -12.6574 3.9445 -14.8195 -713.3347 -556.6849 -249.2498 -19.5383 -14.7441 19.1339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.55079999999992 AuxInfo=1/0/N:13,10,8,7,6,12,11,9,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.1/rA:22ClOO1N2NC3C3C3C3CC3C3CHHHHHHHHH/rB:;;;;;s6;s6;s2s3s6;s2;s4s5s7;s1s4s8;s10;s7;s8;s10;s10;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.347709 0.000000 6.484526 2.330436 0.000000 2.705407 5.030019 5.114415 0.000000 5.031124 6.099406 5.215949 2.336211 0.000000 4.088464 2.395829 2.442629 2.816868 3.719082 0.000000 4.579633 3.687200 2.878699 2.443639 2.459626 1.409310 0.000000 2.783183 2.770400 3.714922 2.444132 4.185603 1.421307 2.455770 0.000000 5.335244 1.390721 1.255879 4.315024 4.949791 1.498777 2.490399 2.552441 0.000000 6.787122 1.496997 2.753182 6.501726 7.392598 3.779255 4.935915 4.266594 2.449627 0.000000 3.995586 4.831528 4.302800 1.374092 1.380266 2.436029 1.425993 2.806994 3.797944 6.194633 0.000000 1.832989 4.174857 4.838615 1.337038 3.557593 2.396264 2.746790 1.407122 3.798875 5.671726 2.323327 0.000000 7.024280 2.424614 4.241835 7.299665 8.520964 4.807248 6.110497 4.893227 3.717878 1.524222 7.235544 6.267909 0.000000 5.673287 4.037854 2.547392 3.438906 2.756045 2.168614 1.093710 3.443287 2.673906 5.050100 2.209650 3.840491 6.389131 0.000000 2.934642 2.450099 4.057517 3.423317 5.273618 2.197190 3.450722 1.089131 2.804002 3.856391 3.895745 2.194926 4.169916 4.353390 0.000000 7.325145 2.118880 2.686466 6.836368 7.525157 4.087152 5.095223 4.741558 2.698234 1.104897 6.406264 6.112179 2.201703 5.067027 4.451289 0.000000 7.320127 2.118673 2.697198 6.837976 7.531062 4.090269 5.101239 4.740090 2.703069 1.104967 6.411137 6.110930 2.201540 5.075449 4.446622 1.790096 0.000000 8.126471 3.396974 4.883688 8.362117 9.479576 5.791921 7.039264 5.975116 4.579416 2.163194 8.227936 7.358996 1.105173 7.210165 5.274119 2.551210 2.551022 0.000000 6.713132 2.679780 4.668579 7.212400 8.585054 4.904419 6.245142 4.801167 3.999440 2.178485 7.270791 6.115021 1.103273 6.625476 3.988966 3.115527 2.549610 1.790071 0.000000 6.718568 2.679971 4.662534 7.210940 8.580001 4.901906 6.240350 4.802639 3.996278 2.178467 7.266601 6.116294 1.103273 6.619177 3.994131 2.549871 3.115426 1.790116 1.790415 0.000000 5.000506 6.898903 6.186761 2.489671 1.017574 4.503201 3.363600 4.721845 5.830305 8.250056 2.067472 3.822078 9.301612 3.764405 5.784343 8.419101 8.424058 10.295035 9.312370 9.308002 0.000000 5.981697 6.371526 5.119297 3.276358 1.015575 4.089557 2.697879 4.825676 5.101694 7.541501 2.098535 4.408076 8.787695 2.572025 5.907887 7.584562 7.594083 9.681060 8.923255 8.915302 1.761547 0.000000 0.9480117 0.3933288 0.2789828 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25499 LenC2= 4518 LenP2D= 15137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.39D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1029.19364306849 -1029.17986547166 0.013777596831 -1029.37315814766 -0.193292675999 -1029.29158024720 0.081577900462 -1029.45828085876 -0.166700611560 -1029.46834248385 -0.010061625093 -1029.46895644440 -0.000613960547 -1029.46905159488 -0.000095150487 -1029.46905833342 -0.000006738535 -1029.46905856313 -0.000000229713 -1029.46905699388 0.000001569252 -1029.46905897015 -0.000001976270 -1029.46905893278 0.000000037367 -1029.46905898021 -0.000000047425 -1029.46905898308 -0.000000002870 -1029.46905898327 -0.000000000194 -1029.46905898329 -0.000000000022 -1029.46905898327 0.000000000021 -1029.46905898 18 1.026124140407e+03 -4.114191298532e+03 1.213249555025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.74485064e-01 -7.14433916e-01 1.42273603e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.010791019 0.042269537 0.001422624 -0.000891813 0.017518049 -0.001909983 0.012428901 -0.067713842 0.007379918 0.003629903 -0.007870514 -0.001883861 0.004851512 0.006688499 0.007517598 0.011765933 -0.008949910 0.001702323 -0.010419914 -0.006772899 0.000107470 0.001548583 0.012659926 -0.000362395 -0.022029726 0.049793207 -0.005458932 -0.001356784 0.001868070 -0.000130056 -0.008601821 0.005254235 -0.004379698 0.002093919 -0.037679992 -0.000166127 0.007514491 0.006056603 -0.001116266 0.001453691 -0.002223423 -0.000246541 -0.000585089 -0.000473902 -0.000167901 0.003720769 -0.001630878 -0.000820398 0.003597885 -0.001256601 0.001189337 0.005350936 -0.001217138 0.000108181 -0.001059897 -0.001182850 -0.003544474 -0.000941000 -0.000042143 0.003928022 -0.004739510 0.006615267 -0.002065021 0.003460050 -0.011709301 -0.001103823 0.067713842 0.013879952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1029.48100694151 -1029.48110288909 -0.000095947577 -1029.48108789592 0.000014993167 -1029.48110509795 -0.000017202023 -1029.48103986900 0.000065228949 -1029.48103958198 0.000000287013 -1029.48104003575 -0.000000453771 -1029.48104008966 -0.000000053908 -1029.48104014630 -0.000000056642 -1029.48104014766 -0.000000001359 -1029.48104014776 -0.000000000100 -1029.48104014778 -0.000000000019 -1029.48104014779 -0.000000000012 -1029.48104015 13 1.025556846410e+03 -4.089434511711e+03 1.201281988097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.696627 -18.815922 -18.769931 -14.028365 -14.014118 -10.040748 -10.002779 -9.998449 -9.965362 -9.950927 -9.926469 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0.860429 0.903000 0.929406 0.938363 0.961293 0.977236 1.003732 1.028625 1.057604 1.072691 1.074975 1.085480 1.118781 1.128641 1.197618 1.239728 1.292272 1.333970 1.394337 1.493927 1.658688 1.745082 5.881749 5.904998 5.916953 8.825420 22.262292 22.470738 22.475755 22.487287 22.583472 22.612520 22.670573 22.725674 31.457115 31.533860 41.504530 41.544416 217.728927 137.016843 29.115504 29.117095 22.046060 22.045285 15.956123 15.957850 15.956854 15.959702 15.954229 15.953477 15.953579 15.956524 21.398105 20.479028 20.497129 20.497934 2.484775 2.809564 1.867236 1.963877 2.357997 2.016741 1.559696 2.038631 1.695167 1.712885 1.630807 1.654913 1.585594 1.620666 1.542943 1.516306 1.153514 1.651704 2.227452 1.132259 1.807415 1.371640 1.456989 1.468678 1.548916 1.195658 1.471218 2.097524 1.544711 2.235622 2.393426 2.090519 2.442214 1.986605 1.583239 1.911036 1.682056 2.852271 2.198242 2.252367 1.305795 1.226780 1.975199 1.263380 1.163656 1.351310 1.293767 1.636128 1.135741 1.638663 1.819075 1.177083 1.367906 1.761310 1.548400 1.639483 1.797311 1.107274 1.437566 1.325902 1.292504 1.670757 1.224374 1.907479 1.381629 1.286723 1.350422 2.237235 2.025078 1.795158 2.362297 2.622773 1.563547 2.460221 1.476385 2.774495 1.637229 2.344690 2.175161 2.795205 2.194438 2.106212 1.897219 2.857834 2.852222 2.424428 2.926210 2.081286 2.266868 2.284511 3.070811 2.919339 2.810915 2.879677 2.614825 2.651952 2.654001 2.684714 2.677095 2.879711 2.993810 3.060208 2.698572 2.952909 2.839593 2.890391 2.909871 2.902487 2.459101 2.648382 2.688913 2.924037 2.938800 3.147516 3.062224 2.732032 2.758192 3.381720 3.313340 3.953605 5.054150 5.398174 16.519254 16.519859 16.578354 34.865446 57.410630 57.405361 57.406972 57.404279 57.393515 57.383623 57.398414 57.384297 80.070437 80.070698 105.849157 105.840346 561.934730 1.025556846410D+03 PT877.500S 2018-02-27T14:20:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O N N C C C C C C C C H H H H H H H H H 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154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69663 -18.81592 -18.76993 -14.02837 -14.01412 -10.04075 -10.00278 -9.99845 -9.96536 -9.95093 -9.92647 -9.92425 -9.90223 -9.17563 -7.00135 -6.98799 -6.98711 -1.01762 -0.93943 -0.91148 -0.84370 -0.76712 -0.76145 -0.71140 -0.68069 -0.62599 -0.59483 -0.57312 -0.52679 -0.50030 -0.49218 -0.45910 -0.44697 -0.44483 -0.41587 -0.40473 -0.40044 -0.39503 -0.38082 -0.36397 -0.35669 -0.35060 -0.32908 -0.31988 -0.31076 -0.27952 -0.26658 -0.26493 -0.24927 -0.23951 -0.23458 -0.20207 -0.10317 -0.04750 -0.01234 -0.00747 0.04436 0.05050 0.08115 0.08911 0.09711 0.10039 0.12250 0.14565 0.15527 0.15654 0.16935 0.16964 0.18234 0.18698 0.19108 0.20342 0.21809 0.23495 0.23594 0.25742 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0.27710 0.47476 -0.00601 0.33254 -0.00229 -0.26146 0.00759 0.01270 0.02914 -0.13381 -0.01984 0.08925 0.00702 0.22446 0.47087 0.17086 0.22207 -0.00823 0.30011 0.22396 0.00091 -0.42391 -0.01005 0.11784 0.15009 1.86643 -1.15938 -0.04949 -0.08761 1.04500 0.60972 -0.84768 0.36316 -1.14087 -0.54243 0.68684 -0.18593 0.58167 0.01380 -0.01969 -0.12892 0.46120 0.32413 -0.16066 -0.20787 -0.00828 0.21749 -0.18468 -0.41238 -0.45950 0.14435 0.09535 0.00050 0.02235 0.04474 0.00731 -0.01337 0.03310 0.05304 -0.03281 0.00811 -0.00984 -0.00167 -0.01555 -0.02487 -0.00444 0.01284 -0.00224 0.00276 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22400 0.97481 1.01005 1.09157 0.91777 1.80202 1.78337 1.80192 0.22731 0.22886 0.22794 0.91490 0.67553 0.90652 0.94091 0.59443 0.97674 1.13241 0.85926 0.95110 0.90221 0.99255 1.17046 1.25123 0.18528 0.36567 0.46700 1.13254 0.85915 0.97580 0.86116 1.29395 1.06503 1.01474 0.42920 0.23858 0.38196 1.15962 0.83048 0.87821 0.71602 1.14345 0.92580 0.89575 0.24892 -0.12384 0.29311 1.15904 0.83136 0.81726 0.74541 0.97087 0.97694 1.20874 0.20852 0.17336 0.54189 1.17439 0.81392 0.76054 0.43657 0.89390 0.92910 0.77289 -0.09178 -0.21274 0.23070 1.17428 0.81409 0.74419 0.55713 0.89242 0.95074 0.80022 0.04975 0.20521 0.24005 1.17431 0.81406 0.74657 0.54769 0.91450 0.92611 0.79515 0.00294 0.09756 0.23030 1.17460 0.81386 0.80431 0.23164 0.89058 0.82880 0.73345 0.06365 0.08580 0.17129 1.17445 0.81421 0.75150 0.60109 0.66131 0.93092 0.98018 0.02355 0.08744 0.19824 1.17443 0.81419 0.77840 0.25359 0.90340 0.85396 0.78575 0.10708 -0.01243 0.18826 1.17445 0.81411 0.75580 0.59990 0.91888 0.79228 0.81307 0.19813 -0.03902 0.23397 1.17421 0.81437 0.72596 0.68370 0.90822 0.87639 0.93763 0.18311 0.13832 0.22979 0.50740 0.22806 0.50634 0.20393 0.51259 0.25472 0.51264 0.25486 0.50694 0.27835 0.50845 0.25896 0.50845 0.25896 0.48661 0.17769 0.49249 0.18437 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O N N C C C C C C C C H H H H H H H H H -0.042514 -0.277166 -0.252110 0.032472 -0.633382 0.292501 -0.428083 -0.249180 0.202017 -0.222863 0.153368 -0.261575 -0.671691 0.264547 0.289735 0.232690 0.232499 0.214715 0.232587 0.232596 0.335700 0.323137 0.00000 5.18233260e-01 -9.62511892e-01 1.70135998e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3172 -2.4465 0.0432 2.7789 -65.5823 -84.6312 -84.0931 19.0297 -0.4591 -0.2562 12.5199 -6.5290 -5.9909 19.0297 -0.4591 -0.2562 59.7140 -86.1215 -4.9240 -14.7517 -63.3507 -0.4375 18.6208 -21.1412 -0.8720 1.3933 -2773.2710 -1363.7128 -98.2725 307.1839 3.9562 232.2158 4.7054 12.7524 8.0465 -743.6997 -576.7058 -254.8578 -1.5654 0.3891 26.0068 0 -1029.4810401 5.872E-9 1.066E-4 9.3082072,-4.8541558,-4.4540513,14.1481268,-0.3412986,-0.1904755 C01 [X(C8H9Cl1N2O2)] 0.5182333 -0.9625119 0.0170136 @ 0.000065438 -0.000298702 0.000010499 0.000004361 0.000167469 -0.000101266 0.000003696 -0.000152050 -0.000114615 -0.000043492 -0.000060244 0.000008295 -0.000009078 -0.000152361 0.000203261 0.000066215 0.000142157 -0.000089609 -0.000031074 -0.000118654 0.000084011 -0.000054518 -0.000135015 0.000010493 -0.000072523 0.000013966 0.000301441 -0.000056425 -0.000040576 -0.000028730 -0.000073302 0.000060751 -0.000324301 0.000067033 0.000417000 0.000064213 0.000051375 0.000114783 0.000006051 0.000002169 0.000008941 0.000032065 0.000002546 0.000041808 -0.000026454 0.000015326 -0.000032127 0.000005156 0.000021281 -0.000015186 0.000026948 -0.000001087 -0.000036371 0.000002520 0.000005311 0.000003969 -0.000013902 -0.000005167 -0.000017505 0.000007499 0.000045970 0.000046249 0.000013134 -0.000004054 0.000041697 -0.000076708 191.55079999999992 AuxInfo=1/0/N:13,10,8,7,6,12,11,9,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.1/rA:22ClOO1N2NC3C3C3C3CC3C3CHHHHHHHHH/rB:;;;;;s6;s6;s2s3s6;s2;s4s5s7;s1s4s8;s10;s7;s8;s10;s10;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000269587 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H9ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.55079999999992 0 1 AuxInfo=1/0/N:13,10,8,7,6,12,11,9,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.1/rA:22ClOO1N2NC3C3C3C3CC3C3CHHHHHHHHH/rB:;;;;;s6;s6;s2s3s6;s2;s4s5s7;s1s4s8;s10;s7;s8;s10;s10;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11679.inp" -scrdir="/scratch/" chk=000269587-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000336 0.000110 0.023049 0.007369 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.438069e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 833.1146420194 156 360 156 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.55079999999992 AuxInfo=1/0/N:13,10,8,7,6,12,11,9,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.1/rA:22ClOO1N2NC3C3C3C3CC3C3CHHHHHHHHH/rB:;;;;;s6;s6;s2s3s6;s2;s4s5s7;s1s4s8;s10;s7;s8;s10;s10;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.347710 0.000000 6.484526 2.330435 0.000000 2.705407 5.030019 5.114415 0.000000 5.031124 6.099407 5.215950 2.336211 0.000000 4.088464 2.395830 2.442629 2.816867 3.719082 0.000000 4.579632 3.687200 2.878700 2.443639 2.459626 1.409309 0.000000 2.783183 2.770401 3.714923 2.444131 4.185603 1.421307 2.455769 0.000000 5.335245 1.390722 1.255878 4.315023 4.949790 1.498777 2.490398 2.552441 0.000000 6.787122 1.496996 2.753181 6.501725 7.392598 3.779255 4.935915 4.266594 2.449627 0.000000 3.995586 4.831528 4.302800 1.374092 1.380266 2.436028 1.425993 2.806993 3.797943 6.194632 0.000000 1.832989 4.174857 4.838615 1.337039 3.557593 2.396264 2.746790 1.407121 3.798875 5.671726 2.323328 0.000000 7.024281 2.424614 4.241835 7.299665 8.520964 4.807248 6.110497 4.893228 3.717879 1.524222 7.235544 6.267909 0.000000 5.673288 4.037854 2.547393 3.438906 2.756045 2.168614 1.093710 3.443287 2.673906 5.050100 2.209650 3.840491 6.389131 0.000000 2.934642 2.450099 4.057517 3.423316 5.273618 2.197190 3.450721 1.089131 2.804002 3.856391 3.895744 2.194925 4.169917 4.353390 0.000000 7.325145 2.118880 2.686465 6.836368 7.525156 4.087151 5.095222 4.741558 2.698234 1.104896 6.406264 6.112178 2.201704 5.067026 4.451289 0.000000 7.320127 2.118672 2.697197 6.837976 7.531062 4.090269 5.101239 4.740090 2.703069 1.104968 6.411136 6.110930 2.201541 5.075449 4.446622 1.790095 0.000000 8.126472 3.396973 4.883688 8.362117 9.479576 5.791921 7.039263 5.975116 4.579417 2.163194 8.227936 7.358995 1.105173 7.210165 5.274120 2.551210 2.551022 0.000000 6.713133 2.679780 4.668579 7.212400 8.585055 4.904419 6.245142 4.801168 3.999441 2.178485 7.270791 6.115021 1.103273 6.625476 3.988967 3.115527 2.549611 1.790071 0.000000 6.718569 2.679971 4.662534 7.210940 8.580001 4.901907 6.240350 4.802640 3.996279 2.178466 7.266601 6.116294 1.103272 6.619177 3.994132 2.549872 3.115426 1.790115 1.790415 0.000000 5.000506 6.898903 6.186761 2.489671 1.017574 4.503201 3.363600 4.721844 5.830304 8.250056 2.067472 3.822078 9.301612 3.764405 5.784342 8.419101 8.424057 10.295035 9.312370 9.308002 0.000000 5.981698 6.371527 5.119298 3.276358 1.015575 4.089557 2.697879 4.825676 5.101694 7.541501 2.098535 4.408077 8.787695 2.572025 5.907887 7.584562 7.594082 9.681060 8.923256 8.915303 1.761547 0.000000 C8H9ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.55079999999992 AuxInfo=1/0/N:13,10,8,7,6,12,11,9,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.1/rA:22ClOO1N2NC3C3C3C3CC3C3CHHHHHHHHH/rB:;;;;;s6;s6;s2s3s6;s2;s4s5s7;s1s4s8;s10;s7;s8;s10;s10;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9480116 0.3933288 0.2789828 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25499 LenC2= 4518 LenP2D= 15137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.39D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1029.21506874558 -1029.14917509624 0.065893649343 -1029.35248774975 -0.203312653517 -1029.27787772828 0.074610021472 -1029.45627692098 -0.178399192700 -1029.47954017592 -0.023263254943 -1029.48065240380 -0.001112227872 -1029.48090291676 -0.000250512964 -1029.48092591037 -0.000022993609 -1029.48092936443 -0.000003454057 -1029.48097750948 -0.000048145056 -1029.48097740231 0.000000107168 -1029.48097760302 -0.000000200707 -1029.48097768660 -0.000000083583 -1029.48097770833 -0.000000021726 -1029.48097771060 -0.000000002266 -1029.48097771070 -0.000000000109 -1029.48097771073 -0.000000000029 -1029.48097771071 0.000000000019 -1029.48097771 19 1.025556957052e+03 -4.089434853418e+03 1.201282276636e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929937. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.84D-15 1.45D-09 XBig12= 3.92D+02 1.26D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.84D-15 1.45D-09 XBig12= 1.41D+02 2.70D+00. 66 vectors produced by pass 2 Test12= 7.84D-15 1.45D-09 XBig12= 9.11D-01 1.86D-01. 66 vectors produced by pass 3 Test12= 7.84D-15 1.45D-09 XBig12= 9.08D-04 4.05D-03. 52 vectors produced by pass 4 Test12= 7.84D-15 1.45D-09 XBig12= 1.99D-07 4.67D-05. 10 vectors produced by pass 5 Test12= 7.84D-15 1.45D-09 XBig12= 2.25D-11 4.71D-07. 2 vectors produced by pass 6 Test12= 7.84D-15 1.45D-09 XBig12= 3.93D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 328 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.490 6.323 149.585 -0.053 -0.034 55.910 265.124 8.227 326.799 -0.147 -0.091 83.250 (Enter /mnt/data/applications/G09/g09/l716.exe) PT769S 2018-02-27T14:26:37.000+01:00 -100.69662 -18.81593 -18.76993 -14.02836 -14.01410 -10.04075 -10.00277 -9.99843 -9.96537 -9.95092 -9.92647 -9.92423 -9.90223 -9.17562 -7.00134 -6.98799 -6.98710 -1.01763 -0.93943 -0.91147 -0.84370 -0.76711 -0.76145 -0.71140 -0.68069 -0.62599 -0.59482 -0.57312 -0.52679 -0.50030 -0.49218 -0.45910 -0.44696 -0.44484 -0.41587 -0.40473 -0.40043 -0.39503 -0.38082 -0.36397 -0.35668 -0.35059 -0.32908 -0.31987 -0.31076 -0.27952 -0.26658 -0.26491 -0.24926 -0.23951 -0.23457 -0.20207 -0.10316 -0.04750 -0.01233 -0.00747 0.04435 0.05050 0.08115 0.08912 0.09711 0.10038 0.12250 0.14566 0.15528 0.15654 0.16937 0.16964 0.18234 0.18698 0.19108 0.20342 0.21814 0.23495 0.23600 0.25744 0.26352 0.26616 0.28060 0.28809 0.29101 0.31176 0.31450 0.32422 0.33303 0.34769 0.36363 0.38064 0.39273 0.39500 0.40555 0.41482 0.42047 0.43583 0.43735 0.44882 0.45870 0.49204 0.49445 0.52647 0.52951 0.56968 0.60339 0.61268 0.63924 0.65007 0.68482 0.68864 0.69831 0.72177 0.72625 0.75565 0.77295 0.79360 0.82858 0.82931 0.85359 0.86043 0.90301 0.92941 0.93837 0.96129 0.97723 1.00372 1.02862 1.05761 1.07269 1.07500 1.08547 1.11882 1.12858 1.19765 1.23974 1.29229 1.33396 1.39433 1.49394 1.65867 1.74506 5.88179 5.90507 5.91699 8.82543 22.26230 22.47075 22.47575 22.48728 22.58348 22.61252 22.67058 22.72568 31.45712 31.53387 41.50452 41.54441 217.72894 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O N N C C C C C C C C H H H H H H H H H -0.042547 -0.277218 -0.252119 0.032460 -0.633406 0.292462 -0.428205 -0.249129 0.202095 -0.222960 0.153391 -0.261424 -0.671594 0.264593 0.289685 0.232710 0.232516 0.214701 0.232566 0.232575 0.335704 0.323142 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O N N C C C C C C C C -0.042547 -0.277218 -0.252119 0.032460 0.025441 0.292462 -0.163611 0.040556 0.202095 0.242266 0.153391 -0.261424 0.008248 0.00000 6.16161958e-01 -9.03117820e-01 6.66112872e-03 1.59489625e+02 6.32324446e+00 1.49584886e+02 -5.29879662e-02 -3.41713755e-02 5.59101561e+01 -6.2738 -4.2603 -0.0026 -0.0015 -0.0011 6.4945 32.0555 65.9751 79.5824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.0130 65.9634 79.5811 88.3414 157.8963 187.5069 196.3165 214.2726 234.4215 250.2113 304.2784 343.0560 375.5426 402.8488 411.5300 502.3703 506.3893 524.1370 558.9520 616.2251 713.6265 722.4638 733.8846 798.8649 810.8100 852.2067 868.1658 902.2414 912.3481 969.0850 1012.2655 1025.0235 1095.1873 1113.7083 1135.7453 1164.2299 1214.4948 1249.5720 1301.2352 1350.8370 1358.2685 1402.2914 1424.8555 1459.5518 1462.9334 1473.1924 1485.9357 1538.2522 1600.4358 1618.5028 1626.6615 2997.8392 3012.7483 3071.9838 3094.4191 3109.9223 3166.0939 3217.3413 3556.0273 3709.2784 3.5534 3.7878 4.8178 3.1812 3.8000 3.3004 6.2759 4.1870 4.5947 1.4584 5.5399 11.7885 4.0222 1.1641 5.4573 1.2939 3.7789 4.1966 6.4054 5.3177 10.1911 6.4525 3.1794 1.1028 4.1693 6.6503 1.4353 1.5881 5.4483 5.7210 1.7649 2.3564 1.7920 2.2545 1.4694 1.9676 2.8608 1.1317 2.4062 5.8962 1.4505 1.2668 3.9947 4.9189 1.0401 1.0691 1.0681 7.8843 2.3227 10.7091 1.9649 1.0359 1.0582 1.1067 1.0985 1.1027 1.0928 1.0942 1.0451 1.1049 0.0021 0.0097 0.0180 0.0146 0.0558 0.0684 0.1425 0.1133 0.1488 0.0538 0.3022 0.8174 0.3342 0.1113 0.5445 0.1924 0.5709 0.6793 1.1791 1.1898 3.0578 1.9843 1.0089 0.4146 1.6149 2.8456 0.6374 0.7617 2.6720 3.1655 1.0655 1.4587 1.2664 1.6476 1.1168 1.5713 2.4861 1.0412 2.4005 6.3391 1.5766 1.4677 4.7783 6.1739 1.3115 1.3671 1.3896 10.9918 3.5053 16.5284 3.0632 5.4852 5.6589 6.1533 6.1975 6.2838 6.4544 6.6735 7.7861 8.9565 1.7005 2.0925 1.2125 0.8045 0.3820 0.0205 3.7951 11.5740 4.0784 2.8909 7.6526 10.2821 8.3518 173.4962 2.0275 108.9650 42.2897 7.5611 1.5319 3.2332 30.1756 5.7368 26.2194 2.5535 0.0690 43.1845 14.4693 31.5516 19.6076 78.7081 21.1390 100.4610 76.1791 5.8004 6.0620 151.4666 270.6968 0.0281 76.3246 18.8129 9.8043 34.8835 97.3776 148.6158 12.7495 1.7757 15.0360 204.0489 28.0821 149.5559 463.9131 18.7307 17.6342 7.2095 28.3304 42.0352 3.9043 4.6357 118.2012 40.2179 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